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Nd3Tm(ThSe2)4

Alexandria ALEX

Alex-ID: agm004725035 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Tm(ThSe2)4
Alex-ID
agm004725035
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
415.88
ų
Cell a
8.2575
Å
Cell b
8.5049
Å
Cell c
8.2565
Å
α angle
119.03
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm(ThSe2)4
Nd
3.00 · 18.8%
Tm
1.00 · 6.3%
Th
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-1.6527
eV/atom
Corrected total energy
-102.8466
eV
Raw total energy
-102.8466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
5.4168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdTh3Se4 Nd4TmSe5 NdTmSe2

Computed at

2023-02-05 07:53:09.333407

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004725035).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004725035
data_agm004725035
_cell_length_a     8.25754
_cell_length_b     8.50488
_cell_length_c     8.25653
_cell_angle_alpha  119.03330
_cell_angle_beta   120.00404
_cell_angle_gamma  90.00000
_cell_volume       415.88165
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24277 0.74154 0.99879 1.00000
  Se2 Se 0.24276 0.74153 0.48551 1.00000
  Se3 Se 0.25074 0.25225 0.50148 1.00000
  Se4 Se 0.75602 0.74154 0.99879 1.00000
  Se5 Se 0.24398 0.25846 0.00121 1.00000
  Se6 Se 0.74926 0.74775 0.49852 1.00000
  Se7 Se 0.75724 0.25847 0.51449 1.00000
  Se8 Se 0.75723 0.25846 0.00121 1.00000
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